Navigation

HEAS Data Platform · Materials Science Database

LaPm5Y2Th

Alexandria ALEX

Alex-ID: agm005153265 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LaPm5Y2Th
Alex-ID
agm005153265
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
619.04
ų
Cell a
5.7414
Å
Cell b
10.5266
Å
Cell c
10.6461
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm5Y2Th
La
2.00 · 11.1%
Pm
10.00 · 55.6%
Y
4.00 · 22.2%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1638
eV/atom
Formation energy
0.1565
eV/atom
Corrected total energy
-95.2409
eV
Raw total energy
-95.2409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
26.5684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Pm5Y PmY2 LaPm LaTh4

Computed at

2023-01-19 15:12:16.391222

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005153265).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005153265
data_agm005153265
_cell_length_a     5.74139
_cell_length_b     10.52664
_cell_length_c     10.64607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.82546
_cell_volume       619.03557
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.58548 0.17097 0.94740 1.00000
  La2 La 0.41452 0.82903 0.44740 1.00000
  Pm1 Pm 0.38761 0.77521 0.02689 1.00000
  Pm2 Pm 0.72133 0.44265 0.81473 1.00000
  Pm3 Pm 0.47804 0.95607 0.73976 1.00000
  Pm4 Pm 0.29230 0.58460 0.70263 1.00000
  Pm5 Pm 0.98307 0.96614 0.52551 1.00000
  Pm6 Pm 0.61239 0.22479 0.52689 1.00000
  Pm7 Pm 0.27867 0.55735 0.31473 1.00000
  Pm8 Pm 0.52196 0.04393 0.23976 1.00000
  Pm9 Pm 0.70770 0.41540 0.20263 1.00000
  Pm10 Pm 0.01693 0.03386 0.02551 1.00000
  Y1 Y 0.88437 0.76875 0.82001 1.00000
  Y2 Y 0.11225 0.22450 0.73450 1.00000
  Y3 Y 0.11563 0.23125 0.32001 1.00000
  Y4 Y 0.88775 0.77550 0.23450 1.00000
  Th1 Th 0.79857 0.59714 0.51254 1.00000
  Th2 Th 0.20143 0.40286 0.01254 1.00000
Get direct link